(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C21H25N3O3S — CID 124734521

IUPAC(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESO=C(NCc1ccccn1)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25N3O3S/c25-21(23-15-17-9-6-7-13-22-17)20-14-16-8-4-5-12-19(16)24(20)28(26,27)18-10-2-1-3-11-18/h1-3,6-7,9-11,13,16,19-20H,4-5,8,12,14-15H2,(H,23,25)/t16-,19+,20-/m0/s1
InChIKeyMLVNHMMLBVWPQC-DBVUQKKJSA-N
MW399.52 g/mol
LogP2.72
Rot. Bonds5

About (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 124734521) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID124734521
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESO=C(NCc1ccccn1)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25N3O3S/c25-21(23-15-17-9-6-7-13-22-17)20-14-16-8-4-5-12-19(16)24(20)28(26,27)18-10-2-1-3-11-18/h1-3,6-7,9-11,13,16,19-20H,4-5,8,12,14-15H2,(H,23,25)/t16-,19+,20-/m0/s1
InChIKeyMLVNHMMLBVWPQC-DBVUQKKJSA-N
XLogP2.72
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Related Compounds

1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 86776075
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 42065143
1-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471528
1-(4-fluorophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 2969235
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 30260757
1-(3-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 113004473
1-naphthalen-2-ylsulfonyl-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 2985293
1-methylsulfonyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 110387791
(2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40635560
cis-(1R,2S)-2-(pyridin-2-ylmethylcarbamoyl)cyclohexane-1-carboxylate
CID 6949299
(3R)-1-(4-acetamidophenyl)sulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 41009115

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 124734521) is (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is O=C(NCc1ccccn1)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is MLVNHMMLBVWPQC-DBVUQKKJSA-N. The full InChI is InChI=1S/C21H25N3O3S/c25-21(23-15-17-9-6-7-13-22-17)20-14-16-8-4-5-12-19(16)24(20)28(26,27)18-10-2-1-3-11-18/h1-3,6-7,9-11,13,16,19-20H,4-5,8,12,14-15H2,(H,23,25)/t16-,19+,20-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 124734521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).